7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

C18H20O — CID 67993723

IUPAC7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCc1ccc2c(c1)C1(CC3=CCC1C3)C(=O)CC2
InChIInChI=1S/C18H20O/c1-2-12-3-5-14-6-8-17(19)18(16(14)10-12)11-13-4-7-15(18)9-13/h3-5,10,15H,2,6-9,11H2,1H3
InChIKeyRXHILORYGDFTNE-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.74
Rot. Bonds1

About 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one

7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (PubChem CID 67993723) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.

Molecular Properties

Compound Name7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
PubChem CID67993723
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one
SMILESCCc1ccc2c(c1)C1(CC3=CCC1C3)C(=O)CC2
InChIInChI=1S/C18H20O/c1-2-12-3-5-14-6-8-17(19)18(16(14)10-12)11-13-4-7-15(18)9-13/h3-5,10,15H,2,6-9,11H2,1H3
InChIKeyRXHILORYGDFTNE-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The IUPAC name of 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one (CID 67993723) is 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one.
What is the SMILES notation for 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The canonical SMILES for 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is CCc1ccc2c(c1)C1(CC3=CCC1C3)C(=O)CC2.
What is the InChIKey of 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
The InChIKey is RXHILORYGDFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-2-12-3-5-14-6-8-17(19)18(16(14)10-12)11-13-4-7-15(18)9-13/h3-5,10,15H,2,6-9,11H2,1H3.
What are the key properties of 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one?
7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one has a molecular weight of 252.36 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-1-ene]-2-one is sourced from PubChem (CID 67993723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).